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NCID-ZINC01865659

 MMsINC code: MMs02375008
Type: Neutral
Formula: C19H20BrN5O7S
SMILES:   Brc1n(c2ncnc(N)c2c1C(=O)N)C1OC(CO)C(O)C1OS(=O)(=O)c1ccc(cc1)
C
InChI:   InChI=1/C19H20BrN5O7S/c1-8-2-4-9(5-3-8)33(29,30)32-14-13(27)10(6-26)31-19(14)25-15(20)11(17(22)28)12-16(21)23-7-24-18(12)25/h2-5,7,10,13-14,19,26-27H,6H2,1H3,(H2,22,28)(H2,21,23,24)/t10-,13+,14-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=102.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.367 g/mol  logS: -5.82526  SlogP: 0.30352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148139  Sterimol/B1: 4.27348  Sterimol/B2: 4.50647  Sterimol/B3: 5.61513
  Sterimol/B4: 7.58774  Sterimol/L: 17.2477 
 
 Surface and Volume Properties
  Accessible surface: 673.678  Positive charged surface: 393.008  Negative charged surface: 276.968  Volume: 409.125
  Hydrophobic surface: 339.487  Hydrophilic surface: 334.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.